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Cs8CdCl6

Alexandria ALEX

Alex-ID: agm072571069 · Space group: R-3 (#148)

Basic Information

Formula
Cs8CdCl6
Alex-ID
agm072571069
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
924.86
ų
Cell a
9.7469
Å
Cell b
9.7469
Å
Cell c
9.7469
Å
α angle
91.61
°
β angle
91.61
°
γ angle
91.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8CdCl6
Cs
8.00 · 53.3%
Cd
1.00 · 6.7%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-1.6966
eV/atom
Corrected total energy
-40.7476
eV
Raw total energy
-40.7476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1030
Total magnetisation
1.4921
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Cs2Cd CsCl

Computed at

2024-10-05 15:42:30.261359

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072571069).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072571069
data_agm072571069
_cell_length_a     9.74692
_cell_length_b     9.74692
_cell_length_c     9.74692
_cell_angle_alpha  91.61045
_cell_angle_beta   91.61045
_cell_angle_gamma  91.61045
_cell_volume       924.86437
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.73747 0.73747 0.73747 1.00000
  Cs2 Cs 0.26253 0.26253 0.26253 1.00000
  Cs3 Cs 0.84338 0.29720 0.60825 1.00000
  Cs4 Cs 0.29720 0.60825 0.84338 1.00000
  Cs5 Cs 0.60825 0.84338 0.29720 1.00000
  Cs6 Cs 0.15662 0.70280 0.39175 1.00000
  Cs7 Cs 0.70280 0.39175 0.15662 1.00000
  Cs8 Cs 0.39175 0.15662 0.70280 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.42626 0.82450 0.60473 1.00000
  Cl2 Cl 0.82450 0.60473 0.42626 1.00000
  Cl3 Cl 0.60473 0.42626 0.82450 1.00000
  Cl4 Cl 0.57374 0.17550 0.39527 1.00000
  Cl5 Cl 0.17550 0.39527 0.57374 1.00000
  Cl6 Cl 0.39527 0.57374 0.17550 1.00000
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